methyl 6-acetyloxy-5-hydroxyoct-7-enoate

C11H18O5 — CID 121222388

IUPACmethyl 6-acetyloxy-5-hydroxyoct-7-enoate
SMILESC=CC(OC(C)=O)C(O)CCCC(=O)OC
InChIInChI=1S/C11H18O5/c1-4-10(16-8(2)12)9(13)6-5-7-11(14)15-3/h4,9-10,13H,1,5-7H2,2-3H3
InChIKeyPIARXUKVWCSDGK-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.81
Rot. Bonds7

About methyl 6-acetyloxy-5-hydroxyoct-7-enoate

methyl 6-acetyloxy-5-hydroxyoct-7-enoate (PubChem CID 121222388) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 6-acetyloxy-5-hydroxyoct-7-enoate.

Molecular Properties

Compound Namemethyl 6-acetyloxy-5-hydroxyoct-7-enoate
PubChem CID121222388
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 6-acetyloxy-5-hydroxyoct-7-enoate
SMILESC=CC(OC(C)=O)C(O)CCCC(=O)OC
InChIInChI=1S/C11H18O5/c1-4-10(16-8(2)12)9(13)6-5-7-11(14)15-3/h4,9-10,13H,1,5-7H2,2-3H3
InChIKeyPIARXUKVWCSDGK-UHFFFAOYSA-N
XLogP0.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyloxy-5-hydroxyoct-7-enoate?
The IUPAC name of methyl 6-acetyloxy-5-hydroxyoct-7-enoate (CID 121222388) is methyl 6-acetyloxy-5-hydroxyoct-7-enoate.
What is the SMILES notation for methyl 6-acetyloxy-5-hydroxyoct-7-enoate?
The canonical SMILES for methyl 6-acetyloxy-5-hydroxyoct-7-enoate is C=CC(OC(C)=O)C(O)CCCC(=O)OC.
What is the InChIKey of methyl 6-acetyloxy-5-hydroxyoct-7-enoate?
The InChIKey is PIARXUKVWCSDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-10(16-8(2)12)9(13)6-5-7-11(14)15-3/h4,9-10,13H,1,5-7H2,2-3H3.
What are the key properties of methyl 6-acetyloxy-5-hydroxyoct-7-enoate?
methyl 6-acetyloxy-5-hydroxyoct-7-enoate has a molecular weight of 230.26 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyloxy-5-hydroxyoct-7-enoate is sourced from PubChem (CID 121222388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).